5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine

C19H28ClN5O — CID 154830489

IUPAC5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCCN1CCN(CC#CCOC2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C19H28ClN5O/c1-2-23-10-12-24(13-11-23)7-3-4-14-26-18-5-8-25(9-6-18)19-21-15-17(20)16-22-19/h15-16,18H,2,5-14H2,1H3
InChIKeyPABALATUZRCKRC-UHFFFAOYSA-N
MW377.92 g/mol
LogP1.76
Rot. Bonds5

About 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (PubChem CID 154830489) has the molecular formula C19H28ClN5O and a molecular weight of 377.92 g/mol. Its IUPAC name is 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
PubChem CID154830489
Molecular FormulaC19H28ClN5O
Molecular Weight377.92 g/mol
Exact Mass377.20
IUPAC Name5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
SMILESCCN1CCN(CC#CCOC2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C19H28ClN5O/c1-2-23-10-12-24(13-11-23)7-3-4-14-26-18-5-8-25(9-6-18)19-21-15-17(20)16-22-19/h15-16,18H,2,5-14H2,1H3
InChIKeyPABALATUZRCKRC-UHFFFAOYSA-N
XLogP1.76
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine (CID 154830489) is 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is CCN1CCN(CC#CCOC2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
The InChIKey is PABALATUZRCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O/c1-2-23-10-12-24(13-11-23)7-3-4-14-26-18-5-8-25(9-6-18)19-21-15-17(20)16-22-19/h15-16,18H,2,5-14H2,1H3.
What are the key properties of 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine has a molecular weight of 377.92 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 154830489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).